tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R,5S)-2,5,6-trimethyl-4-oxoheptanoate;(2S)-2,3-dimethylbutanoic acid

C27H53NO7 — CID 158867673

IUPACtert-butyl (2S)-2-aminopropanoate;tert-butyl (2R,5S)-2,5,6-trimethyl-4-oxoheptanoate;(2S)-2,3-dimethylbutanoic acid
SMILESCC(C)[C@H](C)C(=O)C[C@@H](C)C(=O)OC(C)(C)C.CC(C)[C@H](C)C(=O)O.C[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26O3.C7H15NO2.C6H12O2/c1-9(2)11(4)12(15)8-10(3)13(16)17-14(5,6)7;1-5(8)6(9)10-7(2,3)4;1-4(2)5(3)6(7)8/h9-11H,8H2,1-7H3;5H,8H2,1-4H3;4-5H,1-3H3,(H,7,8)/t10-,11+;2*5-/m100/s1
InChIKeyJBLGOSFFBCATRH-RLFVPVAVSA-N
MW503.72 g/mol
LogP5.25
Rot. Bonds8

About tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R,5S)-2,5,6-trimethyl-4-oxoheptanoate;(2S)-2,3-dimethylbutanoic acid

tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R,5S)-2,5,6-trimethyl-4-oxoheptanoate;(2S)-2,3-dimethylbutanoic acid (PubChem CID 158867673) has the molecular formula C27H53NO7 and a molecular weight of 503.72 g/mol. Its IUPAC name is tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R,5S)-2,5,6-trimethyl-4-oxoheptanoate;(2S)-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Nametert-butyl (2S)-2-aminopropanoate;tert-butyl (2R,5S)-2,5,6-trimethyl-4-oxoheptanoate;(2S)-2,3-dimethylbutanoic acid
PubChem CID158867673
Molecular FormulaC27H53NO7
Molecular Weight503.72 g/mol
Exact Mass503.38
IUPAC Nametert-butyl (2S)-2-aminopropanoate;tert-butyl (2R,5S)-2,5,6-trimethyl-4-oxoheptanoate;(2S)-2,3-dimethylbutanoic acid
SMILESCC(C)[C@H](C)C(=O)C[C@@H](C)C(=O)OC(C)(C)C.CC(C)[C@H](C)C(=O)O.C[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26O3.C7H15NO2.C6H12O2/c1-9(2)11(4)12(15)8-10(3)13(16)17-14(5,6)7;1-5(8)6(9)10-7(2,3)4;1-4(2)5(3)6(7)8/h9-11H,8H2,1-7H3;5H,8H2,1-4H3;4-5H,1-3H3,(H,7,8)/t10-,11+;2*5-/m100/s1
InChIKeyJBLGOSFFBCATRH-RLFVPVAVSA-N
XLogP5.25
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.72
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R,5S)-2,5,6-trimethyl-4-oxoheptanoate;(2S)-2,3-dimethylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-aminopropanoate;dihydrochloride
CID 142726161
tert-butyl (5S)-5,9-diamino-2-methyl-4-oxononanoate
CID 173196777
acetic acid;(3R)-3-amino-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 88525633
(4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid
CID 58065412
(2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate
CID 54386102
tert-butyl 2,4,4-trimethylpentanoate
CID 89244409
tert-butyl (2S)-2-methyl-3-sulfanylpropanoate
CID 22860483
(2R)-4-amino-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]heptanoic acid
CID 71433229
(3R,6S)-3,6,7-trimethyloctane-2,5-dione
CID 144941918
tert-butyl 3,3-diamino-2-methylpropanoate
CID 18761797
tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 12923316
(2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 91150846

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R,5S)-2,5,6-trimethyl-4-oxoheptanoate;(2S)-2,3-dimethylbutanoic acid?
The IUPAC name of tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R,5S)-2,5,6-trimethyl-4-oxoheptanoate;(2S)-2,3-dimethylbutanoic acid (CID 158867673) is tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R,5S)-2,5,6-trimethyl-4-oxoheptanoate;(2S)-2,3-dimethylbutanoic acid.
What is the SMILES notation for tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R,5S)-2,5,6-trimethyl-4-oxoheptanoate;(2S)-2,3-dimethylbutanoic acid?
The canonical SMILES for tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R,5S)-2,5,6-trimethyl-4-oxoheptanoate;(2S)-2,3-dimethylbutanoic acid is CC(C)[C@H](C)C(=O)C[C@@H](C)C(=O)OC(C)(C)C.CC(C)[C@H](C)C(=O)O.C[C@H](N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R,5S)-2,5,6-trimethyl-4-oxoheptanoate;(2S)-2,3-dimethylbutanoic acid?
The InChIKey is JBLGOSFFBCATRH-RLFVPVAVSA-N. The full InChI is InChI=1S/C14H26O3.C7H15NO2.C6H12O2/c1-9(2)11(4)12(15)8-10(3)13(16)17-14(5,6)7;1-5(8)6(9)10-7(2,3)4;1-4(2)5(3)6(7)8/h9-11H,8H2,1-7H3;5H,8H2,1-4H3;4-5H,1-3H3,(H,7,8)/t10-,11+;2*5-/m100/s1.
What are the key properties of tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R,5S)-2,5,6-trimethyl-4-oxoheptanoate;(2S)-2,3-dimethylbutanoic acid?
tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R,5S)-2,5,6-trimethyl-4-oxoheptanoate;(2S)-2,3-dimethylbutanoic acid has a molecular weight of 503.72 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R,5S)-2,5,6-trimethyl-4-oxoheptanoate;(2S)-2,3-dimethylbutanoic acid is sourced from PubChem (CID 158867673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).